Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors.

Berishvili, Vladimir P; Perkin, Valentin O; Voronkov, Andrew E; Radchenko, Eugene V; Syed, Riyaz; Venkata Ramana Reddy, Chittireddy; Pillay, Viness; Kumar, Pradeep; Choonara, Yahya E; Kamal, Ahmed; Palyulin, Vladimir A

Berishvili, Vladimir P; Perkin, Valentin O; Voronkov, Andrew E; Radchenko, Eugene V; Syed, Riyaz; Venkata Ramana Reddy, Chittireddy; Pillay, Viness; Kumar, Pradeep; Choonara, Yahya E; Kamal, Ahmed; Palyulin, Vladimir A.

Afiliação

Berishvili VP; Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russia.
Perkin VO; Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russia.
Voronkov AE; Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russia.
Radchenko EV; Digital BioPharm Ltd. , Hovseterveien 42 A, H0301 , Oslo 0768 , Norway.
Syed R; Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russia.
Venkata Ramana Reddy C; Department of Chemistry , Jawaharlal Nehru Technological University , Kukatpally, Hyderabad 500 085 , India.
Pillay V; Department of Chemistry , Jawaharlal Nehru Technological University , Kukatpally, Hyderabad 500 085 , India.
Kumar P; Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology , University of the Witwatersrand, Johannesburg , 7 York Road , Parktown 2193 , South Africa.
Choonara YE; Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology , University of the Witwatersrand, Johannesburg , 7 York Road , Parktown 2193 , South Africa.
Kamal A; Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology , University of the Witwatersrand, Johannesburg , 7 York Road , Parktown 2193 , South Africa.
Palyulin VA; School of Pharmaceutical Education and Research , Jamia Hamdard , New Delhi 110 062 , India.

J Chem Inf Model ; 59(8): 3519-3532, 2019 08 26.

Article em En | MEDLINE | ID: mdl-31276400

Assuntos

Biologia Computacional/métodos; Aprendizado Profundo; Inibidores Enzimáticos/farmacologia; Simulação de Dinâmica Molecular; Tanquirases/antagonistas & inibidores; Fatores de Tempo

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Biologia Computacional / Tanquirases / Inibidores Enzimáticos / Simulação de Dinâmica Molecular / Aprendizado Profundo Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Federação Russa

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google